2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate

C14H6BrN2O10S2- — CID 3905861

IUPAC2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(C(Br)=C2OS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H7BrN2O10S2/c15-13(9-3-1-7(16(18)19)5-11(9)28(22,23)24)14-10-4-2-8(17(20)21)6-12(10)29(25,26)27-14/h1-6H,(H,22,23,24)/p-1
InChIKeyPJVKJXLMEORLTF-UHFFFAOYSA-M
MW506.24 g/mol
LogP2.35
Rot. Bonds4

About 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate

2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate (PubChem CID 3905861) has the molecular formula C14H6BrN2O10S2- and a molecular weight of 506.24 g/mol. Its IUPAC name is 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate
PubChem CID3905861
Molecular FormulaC14H6BrN2O10S2-
Molecular Weight506.24 g/mol
Exact Mass504.87
IUPAC Name2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(C(Br)=C2OS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H7BrN2O10S2/c15-13(9-3-1-7(16(18)19)5-11(9)28(22,23)24)14-10-4-2-8(17(20)21)6-12(10)29(25,26)27-14/h1-6H,(H,22,23,24)/p-1
InChIKeyPJVKJXLMEORLTF-UHFFFAOYSA-M
XLogP2.35
TPSA186.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate
CID 6508793
2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
CID 7158800
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
CID 158129218
potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate
CID 101305477
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate?
The IUPAC name of 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate (CID 3905861) is 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate.
What is the SMILES notation for 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate?
The canonical SMILES for 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(C(Br)=C2OS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate?
The InChIKey is PJVKJXLMEORLTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7BrN2O10S2/c15-13(9-3-1-7(16(18)19)5-11(9)28(22,23)24)14-10-4-2-8(17(20)21)6-12(10)29(25,26)27-14/h1-6H,(H,22,23,24)/p-1.
What are the key properties of 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate?
2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate has a molecular weight of 506.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate is sourced from PubChem (CID 3905861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).